4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline

C21H20FN3O2S — CID 19605475

IUPAC4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2
InChIKeyHJTOFIQUJOJFOS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.90
Rot. Bonds4

About 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline

4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline (PubChem CID 19605475) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
PubChem CID19605475
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2
InChIKeyHJTOFIQUJOJFOS-UHFFFAOYSA-N
XLogP3.90
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-Diaminopyrimidine derivative, 11c
CID 11538534
N-(4,6-dimethyl-2-pyridinyl)-4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbothioamide
CID 49853261
1-(6-octylpyridin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298851
3-(4-ethylphenylsulfonyl)-N-mesityl-6-methylpyridin-2-amine
CID 11418006
1-[6-(3-cyclopentylpropyl)pyridin-2-yl]-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298850
1-(6-hexylpyridin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298852
N,N,4-trimethyl-3-(methylsulfonyl)-6-phenyl-2-pyridinamine
CID 1488749
6-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334745
4,6-Dimethyl-3-[(4-methylphenyl)sulfonyl]-2-piperidinopyridine
CID 1488729
N-(3-fluorophenyl)-6-(pyrrolidine-1-sulfonyl)quinolin-2-amine
CID 16024858
4,6-Dimethyl-3-[(4-methylphenyl)sulfonyl]-2-(1-pyrrolidinyl)pyridine
CID 1488730
US10981905, Example 40
CID 146430448

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The IUPAC name of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline (CID 19605475) is 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The canonical SMILES for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline is Nc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The InChIKey is HJTOFIQUJOJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2.
What are the key properties of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline has a molecular weight of 397.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline is sourced from PubChem (CID 19605475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).